fixed a bug in the unit conversion of the lattice vector angle

quanshengwu · Jan 9, 2025 · 39043be · 39043be
1 parent 4ad12d8
commit 39043be
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/src/readinput.f90 b/src/readinput.f90
@@ -791,7 +791,8 @@ subroutine readinput
 
    if(cpuid==0)write(stdout, '(a)') '>> lattice information (Angstrom)'
    if(cpuid==0)write(stdout, '(6a12)')" a", " b", " c", 'alpha', 'beta', 'gamma'
-   if(cpuid==0)write(stdout, '(6f12.6)')Origin_cell%cell_parameters/Angstrom2atomic
+   ! Thanks for Shengpu Huang pointing out the bug in the unit conversion of the lattice vector angle.
+   if(cpuid==0)write(stdout, '(6f12.6)')Origin_cell%cell_parameters(1:3)/Angstrom2atomic, Origin_cell%cell_parameters(1:3) 
    if(cpuid==0)write(stdout, '(a)')" Three Lattice vectors of the unfolded cell: "
    if(cpuid==0)write(stdout, '(3f12.6)')Origin_cell%Rua/Angstrom2atomic
    if(cpuid==0)write(stdout, '(3f12.6)')Origin_cell%Rub/Angstrom2atomic